3-(2,6-dimethylphenyl)-1-methyl-1,2,4-triazole

C11H13N3 — CID 163359506

IUPAC3-(2,6-dimethylphenyl)-1-methyl-1,2,4-triazole
SMILESCc1cccc(C)c1-c1ncn(C)n1
InChIInChI=1S/C11H13N3/c1-8-5-4-6-9(2)10(8)11-12-7-14(3)13-11/h4-7H,1-3H3
InChIKeyBMMPPWYGAWZTBD-UHFFFAOYSA-N
MW187.25 g/mol
LogP2.10
Rot. Bonds1

About 3-(2,6-dimethylphenyl)-1-methyl-1,2,4-triazole

3-(2,6-dimethylphenyl)-1-methyl-1,2,4-triazole (PubChem CID 163359506) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-1-methyl-1,2,4-triazole
PubChem CID163359506
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name3-(2,6-dimethylphenyl)-1-methyl-1,2,4-triazole
SMILESCc1cccc(C)c1-c1ncn(C)n1
InChIInChI=1S/C11H13N3/c1-8-5-4-6-9(2)10(8)11-12-7-14(3)13-11/h4-7H,1-3H3
InChIKeyBMMPPWYGAWZTBD-UHFFFAOYSA-N
XLogP2.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(2,6-dimethylphenyl)-1-methyl-1,2,4-triazole (CID 163359506) is 3-(2,6-dimethylphenyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2,6-dimethylphenyl)-1-methyl-1,2,4-triazole is Cc1cccc(C)c1-c1ncn(C)n1.
What is the InChIKey of 3-(2,6-dimethylphenyl)-1-methyl-1,2,4-triazole?
The InChIKey is BMMPPWYGAWZTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3/c1-8-5-4-6-9(2)10(8)11-12-7-14(3)13-11/h4-7H,1-3H3.
What are the key properties of 3-(2,6-dimethylphenyl)-1-methyl-1,2,4-triazole?
3-(2,6-dimethylphenyl)-1-methyl-1,2,4-triazole has a molecular weight of 187.25 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 163359506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).